Atomic-scale one-dimensional materials identified from graph theory

The past decades have witnessed an exponential growth in the discovery of functional materials, benefited from our unprecedented capabilities in characterizing their structure, chemistry, and morphology with the aid of advanced imaging, spectroscopic and computational techniques. Among these materials, atomic-scale low-dimensional compounds, as represented by the two-dimensional (2D) atomic layers, one-dimensional (1D) atomic chains and zero-dimensional (0D) atomic clusters, have long captivated scientific interest due to their unique topological motifs and exceptional properties. Their tremendous potentials in various applications make it a pressing urgency to establish a complete

[1]  K. Pitzer,et al.  The Nature of the Chemical Bond and the Structure of Molecules and Crystals: An Introduction to Modern Structural Chemistry. , 1960 .

[2]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[3]  Lei Shen,et al.  2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches , 2019, Scientific Data.

[4]  G. Kresse,et al.  From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .

[5]  Weile Jia,et al.  The analysis of a plane wave pseudopotential density functional theory code on a GPU machine , 2013, Comput. Phys. Commun..

[6]  F. Pan,et al.  Identify crystal structures by a new paradigm based on graph theory for building materials big data , 2019, Science China Chemistry.

[7]  Richard Dronskowski,et al.  LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT , 2016, J. Comput. Chem..

[8]  K. Jacobsen,et al.  The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals , 2018, 2D Materials.

[9]  T. Fukui,et al.  A III–V nanowire channel on silicon for high-performance vertical transistors , 2012, Nature.

[10]  F. Pan,et al.  ‘Structure units’ as material genes in cathode materials for lithium-ion batteries , 2019, National science review.

[11]  Xinran Wang,et al.  Top–down fabrication of sub-nanometre semiconducting nanoribbons derived from molybdenum disulfide sheets , 2013, Nature Communications.

[12]  A. Walsh,et al.  Stereochemistry of post-transition metal oxides: revision of the classical lone pair model. , 2011, Chemical Society reviews.

[13]  Richard Dronskowski,et al.  Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations , 1993 .

[14]  Zhenbin Wang,et al.  Stable Two-Dimensional Materials for Oxygen Reduction and Oxygen Evolution Reactions , 2019, ACS Energy Letters.

[15]  Weile Jia,et al.  Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines , 2013, J. Comput. Phys..

[16]  K. Jacobsen,et al.  High-throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds , 2020, npj Computational Materials.

[17]  Charles M. Lieber,et al.  Ge/Si nanowire heterostructures as high-performance field-effect transistors , 2006, Nature.

[18]  Murat Cihan Sorkun,et al.  An artificial intelligence-aided virtual screening recipe for two-dimensional materials discovery , 2020, npj Computational Materials.

[19]  Jijun Zhao,et al.  Eighteen functional monolayer metal oxides: wide bandgap semiconductors with superior oxidation resistance and ultrahigh carrier mobility , 2019, Nanoscale Horizons.

[20]  Giuseppe Iannaccone,et al.  Quantum engineering of transistors based on 2D materials heterostructures , 2018, Nature Nanotechnology.

[21]  Arnold Burger,et al.  Flexible metallic nanowires with self-adaptive contacts to semiconducting transition-metal dichalcogenide monolayers. , 2014, Nature nanotechnology.

[22]  K. Novoselov,et al.  2D materials and van der Waals heterostructures , 2016, Science.

[23]  P. Schwaller,et al.  Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds , 2016, Nature Nanotechnology.

[24]  D. Bonchev.  Chemical Graph Theory: Introduction and Fundamentals , 1991 .

[25]  A. Sánchez,et al.  Direct Fabrication of Functional Ultrathin Single-Crystal Nanowires from Quasi-One-Dimensional van der Waals Crystals. , 2016, Nano letters.

[26]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[27]  Jeffrey C Grossman,et al.  Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties. , 2017, Physical review letters.

[28]  Jun Li,et al.  Observation of an all-boron fullerene. , 2014, Nature chemistry.

[29]  L. Long,et al.  Keeping the ball rolling: fullerene-like molecular clusters. , 2010, Accounts of chemical research.

[30]  Cheol-Hwan Park,et al.  A Rigorous Method of Calculating Exfoliation Energies from First Principles. , 2018, Nano letters.

[31]  A. Savin,et al.  Classification of chemical bonds based on topological analysis of electron localization functions , 1994, Nature.

[32]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[33]  Stefan Grimme,et al.  Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..

[34]  John C. Slater,et al.  Atomic Radii in Crystals , 1964 .

[35]  G. Seifert,et al.  Atomic-scale structure of Mo6S6 nanowires. , 2008, Nano letters.

[36]  Gowoon Cheon,et al.  Data Mining for New Two- and One-Dimensional Weakly Bonded Solids and Lattice-Commensurate Heterostructures. , 2017, Nano letters.

[37]  Steven B. Torrisi,et al.  Two-dimensional forms of robust CO2 reduction photocatalysts , 2019, npj 2D Materials and Applications.

[38]  D. Akinwande,et al.  Graphene and two-dimensional materials for silicon technology , 2019, Nature.

[39]  Jinlan Wang,et al.  Coupling a Crystal Graph Multilayer Descriptor to Active Learning for Rapid Discovery of 2D Ferromagnetic Semiconductors/Half‐Metals/Metals , 2020, Advanced materials.

[40]  X. Duan,et al.  Two-dimensional transistors beyond graphene and TMDCs. , 2018, Chemical Society reviews.

[41]  Cormac Toher,et al.  Universal fragment descriptors for predicting properties of inorganic crystals , 2016, Nature Communications.

[42]  R. D. Shannon.  Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides , 1976 .

[43]  J. Coleman,et al.  Electronic polarizability as the fundamental variable in the dielectric properties of two-dimensional materials. , 2019, Nano letters.

[44]  H. Monkhorst,et al.  SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .

[45]  F. Pan,et al.  Co13O8—metalloxocubes: a new class of perovskite-like neutral clusters with cubic aromaticity , 2020, National science review.

[46]  R. King,et al.  Applications of Graph Theory and Topology in Inorganic Cluster and Coordination Chemistry , 1993 .

[47]  O. Andreussi,et al.  Catalytic Activity and Stability of Two-Dimensional Materials for the Hydrogen Evolution Reaction , 2020 .

[48]  Richard Dronskowski,et al.  Analytic projection from plane‐wave and PAW wavefunctions and application to chemical‐bonding analysis in solids , 2013, J. Comput. Chem..

[49]  Aaron D. Franklin,et al.  Nanomaterials in transistors: From high-performance to thin-film applications , 2015, Science.

[50]  Chi Chen,et al.  Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals , 2018, Chemistry of Materials.

[51]  R. Hennig,et al.  Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials. , 2016, Physical review letters.

[52]  A. Krasheninnikov,et al.  van der Waals bonding in layered compounds from advanced density-functional first-principles calculations. , 2012, Physical review letters.

[53]  Charles M. Lieber,et al.  High Performance Silicon Nanowire Field Effect Transistors , 2003 .

[54]  Andreas Savin,et al.  Electron Localization in Solid‐State Structures of the Elements: the Diamond Structure , 1992 .

[55]  Volker L. Deringer,et al.  Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets. , 2011, The journal of physical chemistry. A.

[56]  Yiwei Zhao,et al.  Performance Upper Limit of sub‐10 nm Monolayer MoS2 Transistors , 2016, The Journal of Physical Chemistry C.

[57]  Axel D. Becke,et al.  A Simple Measure of Electron Localization in Atomic and Molecular-Systems , 1990 .